1-[6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-1-benzothiophen-3-yl]-2,2,2-trifluoroethanol

C28H25F3N4O2S — CID 71524934

IUPAC1-[6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-1-benzothiophen-3-yl]-2,2,2-trifluoroethanol
SMILESCN(C)CCOc1ccc(-c2nc(-c3ccc4c(C(O)C(F)(F)F)csc4c3)c(-c3ccncc3)[nH]2)cc1
InChIInChI=1S/C28H25F3N4O2S/c1-35(2)13-14-37-20-6-3-18(4-7-20)27-33-24(17-9-11-32-12-10-17)25(34-27)19-5-8-21-22(16-38-23(21)15-19)26(36)28(29,30)31/h3-12,15-16,26,36H,13-14H2,1-2H3,(H,33,34)
InChIKeyNARRGMMZZFHNIL-UHFFFAOYSA-N
MW538.60 g/mol
LogP6.56
Rot. Bonds8

About 1-[6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-1-benzothiophen-3-yl]-2,2,2-trifluoroethanol

1-[6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-1-benzothiophen-3-yl]-2,2,2-trifluoroethanol (PubChem CID 71524934) has the molecular formula C28H25F3N4O2S and a molecular weight of 538.60 g/mol. Its IUPAC name is 1-[6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-1-benzothiophen-3-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-1-benzothiophen-3-yl]-2,2,2-trifluoroethanol
PubChem CID71524934
Molecular FormulaC28H25F3N4O2S
Molecular Weight538.60 g/mol
Exact Mass538.17
IUPAC Name1-[6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-1-benzothiophen-3-yl]-2,2,2-trifluoroethanol
SMILESCN(C)CCOc1ccc(-c2nc(-c3ccc4c(C(O)C(F)(F)F)csc4c3)c(-c3ccncc3)[nH]2)cc1
InChIInChI=1S/C28H25F3N4O2S/c1-35(2)13-14-37-20-6-3-18(4-7-20)27-33-24(17-9-11-32-12-10-17)25(34-27)19-5-8-21-22(16-38-23(21)15-19)26(36)28(29,30)31/h3-12,15-16,26,36H,13-14H2,1-2H3,(H,33,34)
InChIKeyNARRGMMZZFHNIL-UHFFFAOYSA-N
XLogP6.56
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-1-benzothiophen-3-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-1-benzothiophen-3-yl]-2,2,2-trifluoroethanol (CID 71524934) is 1-[6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-1-benzothiophen-3-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-1-benzothiophen-3-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-1-benzothiophen-3-yl]-2,2,2-trifluoroethanol is CN(C)CCOc1ccc(-c2nc(-c3ccc4c(C(O)C(F)(F)F)csc4c3)c(-c3ccncc3)[nH]2)cc1.
What is the InChIKey of 1-[6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-1-benzothiophen-3-yl]-2,2,2-trifluoroethanol?
The InChIKey is NARRGMMZZFHNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2S/c1-35(2)13-14-37-20-6-3-18(4-7-20)27-33-24(17-9-11-32-12-10-17)25(34-27)19-5-8-21-22(16-38-23(21)15-19)26(36)28(29,30)31/h3-12,15-16,26,36H,13-14H2,1-2H3,(H,33,34).
What are the key properties of 1-[6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-1-benzothiophen-3-yl]-2,2,2-trifluoroethanol?
1-[6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-1-benzothiophen-3-yl]-2,2,2-trifluoroethanol has a molecular weight of 538.60 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-1-benzothiophen-3-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 71524934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).